Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
view test-data/clustout-dftb.txt @ 0:49b6d76139da draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Thu, 25 Aug 2022 16:18:39 +0000 |
| parents | |
| children |
line wrap: on
line source
**************************** | | | PYMUON-SUITE | | MuAirss Clusters report | | | **************************** Name: Si Date: 2022-06-21 09:31:14.069470 Structure file(s): input_structure.cell Parameter file: params.yaml Clustering method: Hierarchical t = 0.2 ******************* Clusters for Si: CALCULATOR: dftb+ 3 clusters found ----------- Cluster 1 ----------- Structures: 27 Energy (eV): Minimum Average StDev -280.60 -280.60 0.00 Minimum energy structure: Si_2 Structure list: Si_1 Si_2 Si_5 Si_7 Si_8 Si_10 Si_12 Si_15 Si_17 Si_19 Si_20 Si_21 Si_22 Si_23 Si_27 Si_28 Si_29 Si_30 Si_31 Si_32 Si_33 Si_34 Si_35 Si_37 Si_40 Si_41 Si_43 ----------- Cluster 2 ----------- Structures: 3 Energy (eV): Minimum Average StDev -284.54 -284.54 0.00 Minimum energy structure: Si_9 Structure list: Si_9 Si_25 Si_38 ----------- Cluster 3 ----------- Structures: 14 Energy (eV): Minimum Average StDev -282.63 -282.63 0.00 Minimum energy structure: Si_42 Structure list: Si_3 Si_4 Si_6 Si_11 Si_13 Si_14 Si_16 Si_18 Si_24 Si_26 Si_36 Si_39 Si_42 Si_44 ---------- Similarity (ranked): 2 <--> 3 (distance = 1.917) 1 <--> 3 (distance = 2.056) 1 <--> 2 (distance = 3.951) -------------------------- ==========================